MolNFT v1 · #75369 · protein + DNA
Structure of a mutant of the large fragment of DNA polymerase I from thermus aquaticus in complex with a blunt-ended DNA and ddatp
3PO4: “Structure of a mutant of the large fragment of DNA polymerase I from thermus aquaticus in complex with a…”. X-ray diffraction, 3 ligands (DDS, MG, NA), 5 pockets (best druggability 0.72). MolNFT v1 #75369 on GenesisL1: 3D structure…
- PDB
- 3PO4
- Type
- protein + DNA
- Length
- 562 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase I; DNA (5'-D(*GP*AP*CP*CP*AP*CP*GP*GP*CP*GP*CP*(2DA))-3'); DNA…
- EC
- 2.7.7.7
- UniProt
- P19821
- Ligands
- DDS, MG, NA
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 3 distinct chains · 54% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase I (EC 2.7.7.7) | protein | 538 | 54% helix, 13% strand | P19821 |
| B | DNA (5'-D(*GP*AP*CP*CP*AP*CP*GP*GP*CP*GP*CP*(2DA))-3') | dna | 12 | — | — |
| C | DNA (5'-D(*TP*GP*CP*GP*CP*CP*GP*TP*GP*GP*TP*C)-3') | dna | 12 | — | — |
Ligands and binding sites
- DDS · 2',3'-dideoxyadenosine triphosphate · ligand · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains A, B
- NA · Sodium ion · metal · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1047 | 0.72 | 0.76 | 81 | MG, DDS |
| 2 | 237 | 0.70 | 0.87 | 25 | empty |
| 3 | 300 | 0.62 | 0.79 | 35 | empty |
| 4 | 172 | 0.49 | 0.77 | 21 | empty |
| 5 | 70 | 0.39 | 0.78 | 13 | empty |
Interfaces
3 interfaces between chains.
- A–B · 860 Ų buried · 26 hydrogen bonds · protein-nucleic
- A–C · 820 Ų buried · 15 hydrogen bonds · protein-nucleic
- B–C · 565 Ų buried · 48 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 1 modified (nucleotide modification).
Compared structures
- 3PO4 · Structure of a mutant of the large fragment of DNA polymerase I from Thermus aquaticus in… · the same entry in another collection · chain A against A, TM-score 1.00
- P19821 · AlphaFold monomer V2.0 prediction for DNA polymerase I, thermostable (P19821) · a predicted model of the same protein · chain A against A, TM-score 0.98
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P19821
- Elsewhere: RCSB PDB 3PO4 · PDBe 3PO4 · UniProt P19821
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